data_E0E
# 
_chem_comp.id                                    E0E 
_chem_comp.name                                  "(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H40 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-08 
_chem_comp.pdbx_modified_date                    2018-05-11 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        412.605 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0E 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6FO9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
E0E C5  C1  C 0 1 N N N -1.844 34.502 36.839 -5.163 4.261  -0.464 C5  E0E 1  
E0E C6  C2  C 0 1 N N N -1.730 33.534 37.985 -4.072 3.380  0.147  C6  E0E 2  
E0E C7  C3  C 0 1 N N N -0.910 34.069 39.153 -3.199 2.801  -0.968 C7  E0E 3  
E0E C8  C4  C 0 1 N N N 0.539  34.461 39.121 -2.124 1.933  -0.366 C8  E0E 4  
E0E O9  O1  O 0 1 N N N 5.236  27.763 34.113 7.581  -1.588 1.321  O9  E0E 5  
E0E C10 C5  C 0 1 N N N 4.770  28.831 33.267 7.347  -1.879 -0.058 C10 E0E 6  
E0E C11 C6  C 0 1 N N N 4.461  28.240 31.900 8.674  -2.220 -0.739 C11 E0E 7  
E0E C12 C7  C 0 1 N N N 5.880  29.868 33.166 6.394  -3.071 -0.172 C12 E0E 8  
E0E C13 C8  C 0 1 N N N 3.518  29.419 33.913 6.723  -0.660 -0.738 C13 E0E 9  
E0E C14 C9  C 0 1 N N N 3.828  30.213 35.178 5.396  -0.319 -0.056 C14 E0E 10 
E0E C15 C10 C 0 1 N N N 3.567  29.454 36.470 4.771  0.901  -0.737 C15 E0E 11 
E0E C16 C11 C 0 1 N N N 2.120  29.482 36.935 3.444  1.241  -0.055 C16 E0E 12 
E0E C17 C12 C 0 1 N N N 1.949  29.699 38.444 2.820  2.461  -0.736 C17 E0E 13 
E0E C18 C13 C 0 1 Y N N 2.254  31.100 38.925 1.513  2.796  -0.064 C18 E0E 14 
E0E C19 C14 C 0 1 Y N N 1.289  32.092 38.849 0.342  2.226  -0.515 C19 E0E 15 
E0E C20 C15 C 0 1 Y N N 3.506  31.418 39.435 1.492  3.672  1.008  C20 E0E 16 
E0E C21 C16 C 0 1 Y N N 3.786  32.706 39.858 0.297  3.986  1.631  C21 E0E 17 
E0E C22 C17 C 0 1 Y N N 2.822  33.688 39.773 -0.883 3.428  1.188  C22 E0E 18 
E0E C23 C18 C 0 1 Y N N 1.561  33.399 39.263 -0.870 2.538  0.109  C23 E0E 19 
E0E C24 C19 C 0 1 N N N 1.011  35.722 38.941 -2.313 0.599  -0.262 C24 E0E 20 
E0E C25 C20 C 0 1 N N N 0.277  36.921 38.711 -3.519 0.018  -0.718 C25 E0E 21 
E0E C26 C21 C 0 1 N N N 0.769  38.151 38.384 -3.707 -1.318 -0.614 C26 E0E 22 
E0E C27 C22 C 0 1 N N N 2.193  38.457 38.183 -2.679 -2.201 -0.030 C27 E0E 23 
E0E C28 C23 C 0 1 N N N 2.998  37.680 37.485 -1.386 -2.063 -0.330 C28 E0E 24 
E0E C29 C24 C 0 1 N N S 2.635  39.743 38.840 -3.163 -3.273 0.926  C29 E0E 25 
E0E O30 O2  O 0 1 N N N 3.988  39.996 38.474 -3.543 -2.675 2.167  O30 E0E 26 
E0E C31 C25 C 0 1 N N N 1.743  40.869 38.341 -4.373 -3.971 0.297  C31 E0E 27 
E0E C32 C26 C 0 1 N N R 0.326  40.595 38.797 -5.465 -2.944 -0.003 C32 E0E 28 
E0E O33 O3  O 0 1 N N N 0.292  40.488 40.222 -6.642 -3.620 -0.452 O33 E0E 29 
E0E C34 C27 C 0 1 N N N -0.172 39.313 38.163 -4.988 -1.979 -1.086 C34 E0E 30 
E0E H1  H1  H 0 1 N N N -2.446 34.051 36.036 -4.701 5.075  -1.024 H1  E0E 31 
E0E H2  H2  H 0 1 N N N -2.329 35.426 37.187 -5.779 3.663  -1.135 H2  E0E 32 
E0E H3  H3  H 0 1 N N N -0.840 34.737 36.456 -5.785 4.674  0.330  H3  E0E 33 
E0E H4  H4  H 0 1 N N N -2.742 33.303 38.347 -3.455 3.978  0.818  H4  E0E 34 
E0E H5  H5  H 0 1 N N N -1.253 32.614 37.617 -4.533 2.566  0.707  H5  E0E 35 
E0E H6  H6  H 0 1 N N N -1.443 34.971 39.487 -3.816 2.203  -1.639 H6  E0E 36 
E0E H7  H7  H 0 1 N N N -0.979 33.293 39.930 -2.737 3.615  -1.528 H7  E0E 37 
E0E H8  H8  H 0 1 N N N 5.437  28.106 34.976 8.178  -0.841 1.470  H8  E0E 38 
E0E H9  H9  H 0 1 N N N 3.658  27.494 31.995 9.353  -1.371 -0.658 H9  E0E 39 
E0E H10 H10 H 0 1 N N N 4.138  29.041 31.219 9.119  -3.089 -0.255 H10 E0E 40 
E0E H11 H11 H 0 1 N N N 5.363  27.757 31.497 8.496  -2.442 -1.791 H11 E0E 41 
E0E H12 H12 H 0 1 N N N 6.087  30.282 34.164 6.216  -3.293 -1.224 H12 E0E 42 
E0E H13 H13 H 0 1 N N N 6.790  29.394 32.770 6.839  -3.940 0.312  H13 E0E 43 
E0E H14 H14 H 0 1 N N N 5.565  30.678 32.491 5.449  -2.828 0.313  H14 E0E 44 
E0E H15 H15 H 0 1 N N N 3.029  30.087 33.189 7.401  0.189  -0.656 H15 E0E 45 
E0E H16 H16 H 0 1 N N N 2.836  28.596 34.172 6.544  -0.882 -1.790 H16 E0E 46 
E0E H17 H17 H 0 1 N N N 4.890  30.499 35.154 4.717  -1.168 -0.138 H17 E0E 47 
E0E H18 H18 H 0 1 N N N 3.204  31.119 35.178 5.574  -0.097 0.996  H18 E0E 48 
E0E H19 H19 H 0 1 N N N 3.859  28.404 36.317 5.450  1.750  -0.655 H19 E0E 49 
E0E H20 H20 H 0 1 N N N 4.191  29.896 37.261 4.593  0.678  -1.789 H20 E0E 50 
E0E H21 H21 H 0 1 N N N 1.604  30.298 36.408 2.766  0.392  -0.137 H21 E0E 51 
E0E H22 H22 H 0 1 N N N 1.654  28.522 36.669 3.623  1.464  0.997  H22 E0E 52 
E0E H23 H23 H 0 1 N N N 0.906  29.467 38.706 3.499  3.310  -0.654 H23 E0E 53 
E0E H24 H24 H 0 1 N N N 2.622  29.004 38.967 2.641  2.238  -1.788 H24 E0E 54 
E0E H25 H25 H 0 1 N N N 0.310  31.851 38.463 0.360  1.539  -1.349 H25 E0E 55 
E0E H26 H26 H 0 1 N N N 4.267  30.655 39.502 2.414  4.112  1.359  H26 E0E 56 
E0E H27 H27 H 0 1 N N N 4.762  32.942 40.256 0.289  4.670  2.467  H27 E0E 57 
E0E H28 H28 H 0 1 N N N 3.048  34.690 40.105 -1.815 3.674  1.676  H28 E0E 58 
E0E H29 H29 H 0 1 N N N 2.085  35.830 38.977 -1.543 -0.023 0.170  H29 E0E 59 
E0E H30 H30 H 0 1 N N N -0.796 36.848 38.807 -4.289 0.640  -1.150 H30 E0E 60 
E0E H31 H31 H 0 1 N N N 4.036  37.952 37.359 -1.071 -1.290 -1.015 H31 E0E 61 
E0E H32 H32 H 0 1 N N N 2.620  36.772 37.040 -0.656 -2.724 0.113  H32 E0E 62 
E0E H33 H33 H 0 1 N N N 2.535  39.653 39.932 -2.368 -3.999 1.097  H33 E0E 63 
E0E H34 H34 H 0 1 N N N 4.281  40.803 38.880 -2.826 -2.201 2.611  H34 E0E 64 
E0E H35 H35 H 0 1 N N N 1.778  40.911 37.242 -4.067 -4.457 -0.630 H35 E0E 65 
E0E H36 H36 H 0 1 N N N 2.088  41.828 38.756 -4.760 -4.721 0.987  H36 E0E 66 
E0E H37 H37 H 0 1 N N N -0.317 41.425 38.469 -5.693 -2.383 0.903  H37 E0E 67 
E0E H38 H38 H 0 1 N N N 0.606  41.297 40.608 -7.378 -3.029 -0.662 H38 E0E 68 
E0E H39 H39 H 0 1 N N N -0.283 39.475 37.081 -5.749 -1.219 -1.261 H39 E0E 69 
E0E H40 H40 H 0 1 N N N -1.150 39.062 38.598 -4.799 -2.529 -2.007 H40 E0E 70 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
E0E C11 C10 SING N N 1  
E0E C12 C10 SING N N 2  
E0E C10 C13 SING N N 3  
E0E C10 O9  SING N N 4  
E0E C13 C14 SING N N 5  
E0E C14 C15 SING N N 6  
E0E C15 C16 SING N N 7  
E0E C5  C6  SING N N 8  
E0E C16 C17 SING N N 9  
E0E C28 C27 DOUB N N 10 
E0E C6  C7  SING N N 11 
E0E C34 C26 SING N N 12 
E0E C34 C32 SING N N 13 
E0E C27 C26 SING N N 14 
E0E C27 C29 SING N N 15 
E0E C31 C32 SING N N 16 
E0E C31 C29 SING N N 17 
E0E C26 C25 DOUB N Z 18 
E0E C17 C18 SING N N 19 
E0E O30 C29 SING N N 20 
E0E C25 C24 SING N N 21 
E0E C32 O33 SING N N 22 
E0E C19 C18 DOUB Y N 23 
E0E C19 C23 SING Y N 24 
E0E C18 C20 SING Y N 25 
E0E C24 C8  DOUB N E 26 
E0E C8  C7  SING N N 27 
E0E C8  C23 SING N N 28 
E0E C23 C22 DOUB Y N 29 
E0E C20 C21 DOUB Y N 30 
E0E C22 C21 SING Y N 31 
E0E C5  H1  SING N N 32 
E0E C5  H2  SING N N 33 
E0E C5  H3  SING N N 34 
E0E C6  H4  SING N N 35 
E0E C6  H5  SING N N 36 
E0E C7  H6  SING N N 37 
E0E C7  H7  SING N N 38 
E0E O9  H8  SING N N 39 
E0E C11 H9  SING N N 40 
E0E C11 H10 SING N N 41 
E0E C11 H11 SING N N 42 
E0E C12 H12 SING N N 43 
E0E C12 H13 SING N N 44 
E0E C12 H14 SING N N 45 
E0E C13 H15 SING N N 46 
E0E C13 H16 SING N N 47 
E0E C14 H17 SING N N 48 
E0E C14 H18 SING N N 49 
E0E C15 H19 SING N N 50 
E0E C15 H20 SING N N 51 
E0E C16 H21 SING N N 52 
E0E C16 H22 SING N N 53 
E0E C17 H23 SING N N 54 
E0E C17 H24 SING N N 55 
E0E C19 H25 SING N N 56 
E0E C20 H26 SING N N 57 
E0E C21 H27 SING N N 58 
E0E C22 H28 SING N N 59 
E0E C24 H29 SING N N 60 
E0E C25 H30 SING N N 61 
E0E C28 H31 SING N N 62 
E0E C28 H32 SING N N 63 
E0E C29 H33 SING N N 64 
E0E O30 H34 SING N N 65 
E0E C31 H35 SING N N 66 
E0E C31 H36 SING N N 67 
E0E C32 H37 SING N N 68 
E0E O33 H38 SING N N 69 
E0E C34 H39 SING N N 70 
E0E C34 H40 SING N N 71 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
E0E InChI            InChI                1.03  "InChI=1S/C27H40O3/c1-5-10-22(14-15-23-18-25(28)19-26(29)20(23)2)24-13-9-12-21(17-24)11-7-6-8-16-27(3,4)30/h9,12-15,17,25-26,28-30H,2,5-8,10-11,16,18-19H2,1,3-4H3/b22-14+,23-15-/t25-,26+/m1/s1" 
E0E InChIKey         InChI                1.03  BFVRWKHYESORKD-HAQBNOSQSA-N                                                                                                                                                                       
E0E SMILES_CANONICAL CACTVS               3.385 "CCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2"                                                                                                                                  
E0E SMILES           CACTVS               3.385 "CCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2"                                                                                                                                         
E0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O"                                                                                                                                 
E0E SMILES           "OpenEye OEToolkits" 2.0.6 "CCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O"                                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
E0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E0E "Create component" 2018-02-08 EBI  
E0E "Initial release"  2018-05-16 RCSB 
# 
